ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

C18H21N3O5S — CID 135635497

IUPACethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccc(O)c(OC)c1
InChIInChI=1S/C18H21N3O5S/c1-4-26-15(24)8-21-18-16(10(2)20-21)17(27-9-14(23)19-18)11-5-6-12(22)13(7-11)25-3/h5-7,17,22H,4,8-9H2,1-3H3,(H,19,23)
InChIKeyVZMQLFBBORJNIJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds5

About ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate

ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (PubChem CID 135635497) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
PubChem CID135635497
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nameethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccc(O)c(OC)c1
InChIInChI=1S/C18H21N3O5S/c1-4-26-15(24)8-21-18-16(10(2)20-21)17(27-9-14(23)19-18)11-5-6-12(22)13(7-11)25-3/h5-7,17,22H,4,8-9H2,1-3H3,(H,19,23)
InChIKeyVZMQLFBBORJNIJ-UHFFFAOYSA-N
XLogP2.24
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[(4S)-4-(3-hydroxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669801
ethyl 2-[4-(2-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 135635412
ethyl 2-[(4S)-3-methyl-7-oxo-4-thiophen-3-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669788
ethyl 2-[(4R)-3-methyl-4-(1-methylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669564
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823613
ethyl 2-[3-methyl-6-oxo-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632933
ethyl 2-[(4S)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854205
ethyl 2-[(4R)-3-methyl-7-oxo-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136854204
ethyl 2-[(4S)-4-(2,3-difluorophenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669844
(4S)-1-(3-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136910210
4-(3-ethoxy-4-hydroxyphenyl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893253
(4R)-1-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate (CID 135635497) is ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CSC2c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
The InChIKey is VZMQLFBBORJNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-4-26-15(24)8-21-18-16(10(2)20-21)17(27-9-14(23)19-18)11-5-6-12(22)13(7-11)25-3/h5-7,17,22H,4,8-9H2,1-3H3,(H,19,23).
What are the key properties of ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate?
ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate has a molecular weight of 391.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-hydroxy-3-methoxyphenyl)-3-methyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate is sourced from PubChem (CID 135635497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).